(2R)-2-ethoxy-3-[3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid

C21H20F3NO4 — CID 25116489

IUPAC(2R)-2-ethoxy-3-[3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid
SMILESCCO[C@H](Cc1cccc(C2=NOC(c3ccc(C(F)(F)F)cc3)C2)c1)C(=O)O
InChIInChI=1S/C21H20F3NO4/c1-2-28-19(20(26)27)11-13-4-3-5-15(10-13)17-12-18(29-25-17)14-6-8-16(9-7-14)21(22,23)24/h3-10,18-19H,2,11-12H2,1H3,(H,26,27)/t18?,19-/m1/s1
InChIKeyUXOFXOAJOZNCFB-MUMRKEEXSA-N
MW407.39 g/mol
LogP4.60
Rot. Bonds7

About (2R)-2-ethoxy-3-[3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid

(2R)-2-ethoxy-3-[3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid (PubChem CID 25116489) has the molecular formula C21H20F3NO4 and a molecular weight of 407.39 g/mol. Its IUPAC name is (2R)-2-ethoxy-3-[3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-ethoxy-3-[3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid
PubChem CID25116489
Molecular FormulaC21H20F3NO4
Molecular Weight407.39 g/mol
Exact Mass407.13
IUPAC Name(2R)-2-ethoxy-3-[3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid
SMILESCCO[C@H](Cc1cccc(C2=NOC(c3ccc(C(F)(F)F)cc3)C2)c1)C(=O)O
InChIInChI=1S/C21H20F3NO4/c1-2-28-19(20(26)27)11-13-4-3-5-15(10-13)17-12-18(29-25-17)14-6-8-16(9-7-14)21(22,23)24/h3-10,18-19H,2,11-12H2,1H3,(H,26,27)/t18?,19-/m1/s1
InChIKeyUXOFXOAJOZNCFB-MUMRKEEXSA-N
XLogP4.60
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-3-(3-((E)-1-(4-Chlorobenzyloxyimino)ethyl)phenyl)-2-ethoxypropanoicAcid
CID 16038358
(S)-3-(3-((E)-1-Benzyloxyiminoethyl)phenyl)-2-ethoxypropanoic Acid
CID 25114869
(S)-3-(3-((E)-1-(4-Bromobenzyloxyimino)ethyl)phenyl)-2-ethoxypropanoicAcid
CID 25114871
(S)-3-(3-((E)-1-(4-Iodobenzyloxyimino)ethyl)phenyl)-2-ethoxypropanoicAcid
CID 25114873
(S)-3-(3-((E)-1-(4-Trifluoromethylbenzyloxyimino)ethyl)phenyl)-2-ethoxypropanoic Acid
CID 25115333
(S)-3-(3-((E)-1-(4-(tert-Butylbenzyloxyimino)ethyl)phenyl)-2-ethoxypropanoic Acid
CID 25115556
(2S)-2-ethoxy-3-[3-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]propanoic acid
CID 25115790
(S)-2-Ethoxy-3-(3-(5-(4-chlorophenyl)-4,5-dihydroisoxazol-3-yl)phenyl)propanoic Acid
CID 25116020
(S)-2-Ethoxy-3-(3-(5-(4-bromophenyl)-4,5-dihydroisoxazol-3-yl)phenyl)propanoic Acid
CID 25116021
(S)-2-Ethoxy-3-(3-(5-(4-iodophenyl)-4,5-dihydroisoxazol-3-yl)phenyl)propanoic Acid
CID 25116250
(S)-3-(3-((E)-1-(4-Fluorobenzyloxyimino)ethyl)phenyl)-2-ethoxypropanoicAcid
CID 25116813
(S)-3-(3-((E)-1-(2-Chlorobenzyloxyimino)ethyl)phenyl)-2-ethoxypropanoicAcid
CID 25117176

Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethoxy-3-[3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid?
The IUPAC name of (2R)-2-ethoxy-3-[3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid (CID 25116489) is (2R)-2-ethoxy-3-[3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-ethoxy-3-[3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid?
The canonical SMILES for (2R)-2-ethoxy-3-[3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid is CCO[C@H](Cc1cccc(C2=NOC(c3ccc(C(F)(F)F)cc3)C2)c1)C(=O)O.
What is the InChIKey of (2R)-2-ethoxy-3-[3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid?
The InChIKey is UXOFXOAJOZNCFB-MUMRKEEXSA-N. The full InChI is InChI=1S/C21H20F3NO4/c1-2-28-19(20(26)27)11-13-4-3-5-15(10-13)17-12-18(29-25-17)14-6-8-16(9-7-14)21(22,23)24/h3-10,18-19H,2,11-12H2,1H3,(H,26,27)/t18?,19-/m1/s1.
What are the key properties of (2R)-2-ethoxy-3-[3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid?
(2R)-2-ethoxy-3-[3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid has a molecular weight of 407.39 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethoxy-3-[3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 25116489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).